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We review basic computational techniques for simulations of various magnetic properties of solids. Several applications to compute magnetic anisotropy energy, spin wave spectra, magnetic susceptibilities and temperature dependent…
We investigate the spin and charge densities of surface states of the three-dimensional topological insulator $Bi_2Se_3$, starting from the continuum description of the material [Zhang {\em et al.}, Nat. Phys. 5, 438 (2009)]. The spin…
Single-site and cluster dynamical mean-field methods are used to estimate the response of a doped Mott insulator to a charged impurity. The effect of correlations on the Thomas-Fermi screening properties is determined. The charge density,…
The nature of the exchange coupling variation in an antiferromagnetic spin-1/2 system can be used to tailor its ground-state properties. In particular, dimerized Heisenberg rings containing domain walls have localized states which can serve…
Spatially nonhomogeneously spin polarized nuclei are proposed as a new mechanism to monitor electron states in a nanostructure, or as a means to createn and, if necessary, reshape such nanostructures in the course of the experiment. We…
We study a spin structure that arises in a one-dimensional quantum dot with zero total spin under the action of a charged tip of a scanning probe microscope in the presence of a weak magnetic field. The evolution of the spin structure with…
Using first-principles calculations, we show that the magnetic properties of a two-dimensional antiferromagnetic transition-metal surface are modified on the atomic scale by the adsorption of small organic molecules. We consider benzene…
Mn doped semiconductors are extremely interesting systems due to their novel magnetic properties suitable for the spintronics applications. It has been shown recently by both theory and experiment that Mn doped GaN systems have a very high…
Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries…
We present a theoretical study of the structure-property correlation in gallium ferrite, based on the first principles calculations followed by a subsequent comparison with the experiments. Local spin density approximation (LSDA+U) of the…
Gray Tin is attracting much more interest as a topological quantum material, which has a precisely controlled composition and can be a material for spintronic devices. However, the spin dynamics in gray Tin is largely unknown. In this…
Based on spin-density functional theory we calculate the electronic structure of a tunnel junction consisting of two magnetic Fe layers separated by an insulating vacuum barrier selfconsistently. For the conductance the Landauer formula is…
We propose a dynamical mean field approach for calculating the electronic structure of strongly correlated materials from first principles. The scheme combines the GW method with dynamical mean field theory, which enables one to treat…
Spin properties of organic molecules have attracted great interest for their potential applications in spintronic devices and quantum computing. Fe-tetraphenyl porphyrin (FeTPP) is of particular interest for its robust magnetic properties…
Density functional theory augmented with Hubbard-$U$ corrections (DFT+$U$) is currently one of the widely used methods for first-principles electronic structure modeling of insulating transition metal oxides (TMOs). Since $U$ is relatively…
A model is proposed to study the possible pairing structures of N-boson systems with nonzero spin. Analytical solutions have been obtained. The emphasis is placed on the spin-structures of ground states with attractive or repulsive pairing…
We probe for statistical and Coulomb induced spin textures among the low-lying states of repulsively-interacting particles confined to potentials that are both rotationally and time-reversal invariant. In particular, we focus on…
The calculation of interatomic magnetic exchange interactions entering the Heisenberg model from the standpoint of the density functional theory (DFT) is outlined for two Fe-based molecular magnets: a trinuclear complex with a Schiff base…
We present the results of first-principles cluster calculations of the electronic structure of La_2CuO_4. Several clusters containing up to nine copper atoms embedded in a background potential were investigated. Spin-polarized calculations…
It is demonstrated that measurements of the spin asymmetry for di-jet production at future polarized colliders appear to be particularly suited for a first determination of the so far unmeasured parton densities of circularly polarized…